Research workbench
Crystal structure of the pfv N224H mutant intasome bound to magnesium and the insti MK2048
Analyse Crystal structure of the pfv N224H mutant intasome bound to magnesium and the… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 3OYN
- Type
- protein + DNA
- Length
- 588 residues
- Chains
- 4
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Pfv integrase; DNA (5'- D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3')…
- UniProt
- P14350
- Ligands
- ZZX, MG, ZN, SO4, NH4
- Pockets
- 9 · best druggability 0.67
Structure
x-ray diffraction · 4 distinct chains · 35% helix, 20% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Pfv integrase | protein | 368 | 34% helix, 22% strand | P14350 |
| B | Pfv integrase | protein | 184 | 36% helix, 16% strand | P14350 |
| C | DNA (5'- D(*AP*TP*TP*GP*TP*CP*AP*TP*GP*GP*AP*AP*TP*TP*TP*CP*GP*CP*A)-3') | dna | 19 | — | — |
| D | DNA (5'- D(*TP*GP*CP*GP*AP*AP*AP*TP*TP*CP*CP*AP*TP*GP*AP*CP*A)-3') | dna | 17 | — | — |
Ligands and binding sites
- ZZX · (6S)-2-(3-chloro-4-fluorobenzyl)-8-ethyl-10-hydroxy-N, 6-dimethyl-1,9-dioxo-1,2,6,7,8,9-hexahydropyrazino[1', 2':1,5]pyrrolo[2,3-d]pyridazine-4-carboxamide · ligand · chains A, C, D
- MG · Magnesium ion · metal · 2 copies · chains A, D
- ZN · Zinc ion · metal · chains A
- SO4 · Sulfate ion · ion · 3 copies · chains A, B
- NH4 · Ammonium ion · ion · chains A, C
- GOL · Glycerol · additive · 4 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
9 pockets found on a 1 Å grid, 3 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 504 | 0.67 | 0.78 | 39 | empty |
| 2 | 296 | 0.64 | 0.81 | 40 | empty |
| 3 | 182 | 0.51 | 0.77 | 26 | SO4 |
| 4 | 75 | 0.50 | 0.84 | 21 | empty |
| 5 | 74 | 0.49 | 0.83 | 15 | empty |
Interfaces
4 interfaces between chains.
- A–B · 1436 Ų buried · 17 hydrogen bonds · protein-protein
- A–C · 1135 Ų buried · 24 hydrogen bonds · protein-nucleic
- C–D · 735 Ų buried · 64 hydrogen bonds · nucleic-nucleic
- A–D · 282 Ų buried · 2 hydrogen bonds · protein-nucleic
Compared structures
- 3OYN · Crystal structure of the PFV N224H mutant intasome bound to magnesium and the INSTI MK2048 · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt P14350
- Elsewhere: RCSB PDB 3OYN · PDBe 3OYN · UniProt P14350
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